butan-1-ol;heptyl 2-methylprop-2-enoate

C15H30O3 — CID 118690093

IUPACbutan-1-ol;heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC.CCCCO
InChIInChI=1S/C11H20O2.C4H10O/c1-4-5-6-7-8-9-13-11(12)10(2)3;1-2-3-4-5/h2,4-9H2,1,3H3;5H,2-4H2,1H3
InChIKeyKDKRIZHBXFPOJQ-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.85
Rot. Bonds9

About butan-1-ol;heptyl 2-methylprop-2-enoate

butan-1-ol;heptyl 2-methylprop-2-enoate (PubChem CID 118690093) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is butan-1-ol;heptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutan-1-ol;heptyl 2-methylprop-2-enoate
PubChem CID118690093
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Namebutan-1-ol;heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC.CCCCO
InChIInChI=1S/C11H20O2.C4H10O/c1-4-5-6-7-8-9-13-11(12)10(2)3;1-2-3-4-5/h2,4-9H2,1,3H3;5H,2-4H2,1H3
InChIKeyKDKRIZHBXFPOJQ-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;heptyl 2-methylprop-2-enoate?
The IUPAC name of butan-1-ol;heptyl 2-methylprop-2-enoate (CID 118690093) is butan-1-ol;heptyl 2-methylprop-2-enoate.
What is the SMILES notation for butan-1-ol;heptyl 2-methylprop-2-enoate?
The canonical SMILES for butan-1-ol;heptyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCC.CCCCO.
What is the InChIKey of butan-1-ol;heptyl 2-methylprop-2-enoate?
The InChIKey is KDKRIZHBXFPOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C4H10O/c1-4-5-6-7-8-9-13-11(12)10(2)3;1-2-3-4-5/h2,4-9H2,1,3H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;heptyl 2-methylprop-2-enoate?
butan-1-ol;heptyl 2-methylprop-2-enoate has a molecular weight of 258.40 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;heptyl 2-methylprop-2-enoate is sourced from PubChem (CID 118690093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).