heptan-3-yl 2-methylidenebutanoate

C12H22O2 — CID 156770774

IUPACheptan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CC)CCCC
InChIInChI=1S/C12H22O2/c1-5-8-9-11(7-3)14-12(13)10(4)6-2/h11H,4-9H2,1-3H3
InChIKeyKYKFRQJXWSPAEI-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds7

About heptan-3-yl 2-methylidenebutanoate

heptan-3-yl 2-methylidenebutanoate (PubChem CID 156770774) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is heptan-3-yl 2-methylidenebutanoate.

Molecular Properties

Compound Nameheptan-3-yl 2-methylidenebutanoate
PubChem CID156770774
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameheptan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CC)CCCC
InChIInChI=1S/C12H22O2/c1-5-8-9-11(7-3)14-12(13)10(4)6-2/h11H,4-9H2,1-3H3
InChIKeyKYKFRQJXWSPAEI-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate
CID 59217591
diheptan-3-yl carbonate
CID 87131933
3-prop-1-en-2-yloxyheptane
CID 121486532
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
diheptan-3-yl nonanedioate
CID 91752130
octan-3-yl 2-(methoxymethylidene)butanoate
CID 174929674
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
dioctan-3-yl butanedioate
CID 22101652

Frequently Asked Questions

What is the IUPAC name of heptan-3-yl 2-methylidenebutanoate?
The IUPAC name of heptan-3-yl 2-methylidenebutanoate (CID 156770774) is heptan-3-yl 2-methylidenebutanoate.
What is the SMILES notation for heptan-3-yl 2-methylidenebutanoate?
The canonical SMILES for heptan-3-yl 2-methylidenebutanoate is C=C(CC)C(=O)OC(CC)CCCC.
What is the InChIKey of heptan-3-yl 2-methylidenebutanoate?
The InChIKey is KYKFRQJXWSPAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-8-9-11(7-3)14-12(13)10(4)6-2/h11H,4-9H2,1-3H3.
What are the key properties of heptan-3-yl 2-methylidenebutanoate?
heptan-3-yl 2-methylidenebutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yl 2-methylidenebutanoate is sourced from PubChem (CID 156770774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).