butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene

C39H56O10 — CID 170853270

IUPACbutyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C.C=CC(=O)OCCCC.C=CCOC(=O)C(=C)C.C=Cc1ccccc1
InChIInChI=1S/C12H18O4.C8H8.C7H10O2.C7H12O2.C5H8O2/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4;1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h10H,1,3,6-7H2,2,4-5H3;2-7H,1H2;4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyKYSLRTAXTYVSOD-UHFFFAOYSA-N
MW684.87 g/mol
LogP7.88
Rot. Bonds15

About butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene (PubChem CID 170853270) has the molecular formula C39H56O10 and a molecular weight of 684.87 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene
PubChem CID170853270
Molecular FormulaC39H56O10
Molecular Weight684.87 g/mol
Exact Mass684.39
IUPAC Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C.C=CC(=O)OCCCC.C=CCOC(=O)C(=C)C.C=Cc1ccccc1
InChIInChI=1S/C12H18O4.C8H8.C7H10O2.C7H12O2.C5H8O2/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4;1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h10H,1,3,6-7H2,2,4-5H3;2-7H,1H2;4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyKYSLRTAXTYVSOD-UHFFFAOYSA-N
XLogP7.88
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 68553077
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
3-hydroxypropyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;styrene
CID 67929040
butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88689251
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
The IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene (CID 170853270) is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C.C=CC(=O)OCCCC.C=CCOC(=O)C(=C)C.C=Cc1ccccc1.
What is the InChIKey of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
The InChIKey is KYSLRTAXTYVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C8H8.C7H10O2.C7H12O2.C5H8O2/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4;1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h10H,1,3,6-7H2,2,4-5H3;2-7H,1H2;4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene has a molecular weight of 684.87 g/mol, XLogP of 7.88, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 170853270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).