5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene

C27H38O6 — CID 70224354

IUPAC5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCCC.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C12H18O4.C8H8.C7H12O2/c1-4-5-8-16-12(15)10(3)7-6-9(2)11(13)14;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h6H,3-5,7-8H2,1-2H3,(H,13,14);2-7H,1H2;4H,2-3,5-6H2,1H3
InChIKeyRJPWIUUOOXXOMC-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.15
Rot. Bonds12

About 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene

5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene (PubChem CID 70224354) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene.

Molecular Properties

Compound Name5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
PubChem CID70224354
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCCC.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C12H18O4.C8H8.C7H12O2/c1-4-5-8-16-12(15)10(3)7-6-9(2)11(13)14;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h6H,3-5,7-8H2,1-2H3,(H,13,14);2-7H,1H2;4H,2-3,5-6H2,1H3
InChIKeyRJPWIUUOOXXOMC-UHFFFAOYSA-N
XLogP6.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene
CID 87703422
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
styrene;tridecyl prop-2-enoate
CID 70120047
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864

Frequently Asked Questions

What is the IUPAC name of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene?
The IUPAC name of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene (CID 70224354) is 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene.
What is the SMILES notation for 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene?
The canonical SMILES for 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene is C=C(CC=C(C)C(=O)O)C(=O)OCCCC.C=CC(=O)OCCCC.C=Cc1ccccc1.
What is the InChIKey of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene?
The InChIKey is RJPWIUUOOXXOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C8H8.C7H12O2/c1-4-5-8-16-12(15)10(3)7-6-9(2)11(13)14;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h6H,3-5,7-8H2,1-2H3,(H,13,14);2-7H,1H2;4H,2-3,5-6H2,1H3.
What are the key properties of 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene?
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene has a molecular weight of 458.60 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene is sourced from PubChem (CID 70224354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).