(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate

C24H42O2 — CID 75587716

IUPAC(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)CCCCCCCCCCCCC)C1
InChIInChI=1S/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-24(25)26-23-19-22(20(2)3)18-17-21(23)4/h17,22-23H,2,5-16,18-19H2,1,3-4H3
InChIKeyKDEUCIIJENKDDY-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.53
Rot. Bonds14

About (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate

(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate (PubChem CID 75587716) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate.

Molecular Properties

Compound Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate
PubChem CID75587716
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)CCCCCCCCCCCCC)C1
InChIInChI=1S/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-24(25)26-23-19-22(20(2)3)18-17-21(23)4/h17,22-23H,2,5-16,18-19H2,1,3-4H3
InChIKeyKDEUCIIJENKDDY-UHFFFAOYSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.53
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate?
The IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate (CID 75587716) is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate.
What is the SMILES notation for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate?
The canonical SMILES for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate is C=C(C)C1CC=C(C)C(OC(=O)CCCCCCCCCCCCC)C1.
What is the InChIKey of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate?
The InChIKey is KDEUCIIJENKDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-24(25)26-23-19-22(20(2)3)18-17-21(23)4/h17,22-23H,2,5-16,18-19H2,1,3-4H3.
What are the key properties of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate?
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate has a molecular weight of 362.60 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) tetradecanoate is sourced from PubChem (CID 75587716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).