heptyl 4-methylidenecyclohexane-1-carboxylate

C15H26O2 — CID 91203783

IUPACheptyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCCCCCCC)CC1
InChIInChI=1S/C15H26O2/c1-3-4-5-6-7-12-17-15(16)14-10-8-13(2)9-11-14/h14H,2-12H2,1H3
InChIKeyPTBUEFKBJJYUNA-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.25
Rot. Bonds7

About heptyl 4-methylidenecyclohexane-1-carboxylate

heptyl 4-methylidenecyclohexane-1-carboxylate (PubChem CID 91203783) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is heptyl 4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 4-methylidenecyclohexane-1-carboxylate
PubChem CID91203783
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameheptyl 4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCCCCCCC)CC1
InChIInChI=1S/C15H26O2/c1-3-4-5-6-7-12-17-15(16)14-10-8-13(2)9-11-14/h14H,2-12H2,1H3
InChIKeyPTBUEFKBJJYUNA-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Rhodinyl butyrate, (+-)-
CID 61093
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
3,7-Dimethyloct-7-EN-1-YL 3-methylbutanoate
CID 16204529
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
(3S,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 443169
(3S,6R)-6-isopropenyl-3-methyloxepan-2-one
CID 443187
(3R,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 25201860
4-Isopropenyl-7-methyloxepan-2-one
CID 4488496

Frequently Asked Questions

What is the IUPAC name of heptyl 4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of heptyl 4-methylidenecyclohexane-1-carboxylate (CID 91203783) is heptyl 4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for heptyl 4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for heptyl 4-methylidenecyclohexane-1-carboxylate is C=C1CCC(C(=O)OCCCCCCC)CC1.
What is the InChIKey of heptyl 4-methylidenecyclohexane-1-carboxylate?
The InChIKey is PTBUEFKBJJYUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-4-5-6-7-12-17-15(16)14-10-8-13(2)9-11-14/h14H,2-12H2,1H3.
What are the key properties of heptyl 4-methylidenecyclohexane-1-carboxylate?
heptyl 4-methylidenecyclohexane-1-carboxylate has a molecular weight of 238.37 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 91203783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).