[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate

C26H36O4 — CID 91563625

IUPAC[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
SMILESC=C(C)C1CCC(C)=CC1(C)c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
InChIInChI=1S/C26H36O4/c1-8-9-10-11-21-14-23(29-19(5)27)25(24(15-21)30-20(6)28)26(7)16-18(4)12-13-22(26)17(2)3/h14-16,22H,2,8-13H2,1,3-7H3
InChIKeyWRLIAUBYZAJTOA-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.46
Rot. Bonds8

About [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate

[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate (PubChem CID 91563625) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
PubChem CID91563625
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
SMILESC=C(C)C1CCC(C)=CC1(C)c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
InChIInChI=1S/C26H36O4/c1-8-9-10-11-21-14-23(29-19(5)27)25(24(15-21)30-20(6)28)26(7)16-18(4)12-13-22(26)17(2)3/h14-16,22H,2,8-13H2,1,3-7H3
InChIKeyWRLIAUBYZAJTOA-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?
The IUPAC name of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate (CID 91563625) is [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate is C=C(C)C1CCC(C)=CC1(C)c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?
The InChIKey is WRLIAUBYZAJTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-8-9-10-11-21-14-23(29-19(5)27)25(24(15-21)30-20(6)28)26(7)16-18(4)12-13-22(26)17(2)3/h14-16,22H,2,8-13H2,1,3-7H3.
What are the key properties of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?
[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate has a molecular weight of 412.57 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate is sourced from PubChem (CID 91563625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).