[(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate

C35H56O3 — CID 131752918

IUPAC[(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OC)c2c1C/C(C)=C\CC/C(C)=C\C2
InChIInChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-
InChIKeyKEQNDOBNCIQHAL-QFMQDTALSA-N
MW524.83 g/mol
LogP10.63
Rot. Bonds18

About [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate

[(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate (PubChem CID 131752918) has the molecular formula C35H56O3 and a molecular weight of 524.83 g/mol. Its IUPAC name is [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate.

Molecular Properties

Compound Name[(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate
PubChem CID131752918
Molecular FormulaC35H56O3
Molecular Weight524.83 g/mol
Exact Mass524.42
IUPAC Name[(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OC)c2c1C/C(C)=C\CC/C(C)=C\C2
InChIInChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-
InChIKeyKEQNDOBNCIQHAL-QFMQDTALSA-N
XLogP10.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate?
The IUPAC name of [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate (CID 131752918) is [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate.
What is the SMILES notation for [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate?
The canonical SMILES for [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OC)c2c1C/C(C)=C\CC/C(C)=C\C2.
What is the InChIKey of [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate?
The InChIKey is KEQNDOBNCIQHAL-QFMQDTALSA-N. The full InChI is InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-.
What are the key properties of [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate?
[(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate has a molecular weight of 524.83 g/mol, XLogP of 10.63, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate is sourced from PubChem (CID 131752918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).