(5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate

C36H57O3- — CID 59271440

IUPAC(5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate
SMILESCCCCCCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)[O-])CCC1=C=CC(C)=C2C
InChIInChI=1S/C36H58O3/c1-8-9-10-11-12-13-26-36-32(6)30(4)22-23-33(36)24-27-35(7,39-36)25-16-20-29(3)18-14-17-28(2)19-15-21-31(5)34(37)38/h19-20,22,31H,8-18,21,24-27H2,1-7H3,(H,37,38)/p-1/b28-19+,29-20+
InChIKeyINVOFWHAUJRWII-JUWMQZRYSA-M
MW537.85 g/mol
LogP9.49
Rot. Bonds18

About (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate

(5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate (PubChem CID 59271440) has the molecular formula C36H57O3- and a molecular weight of 537.85 g/mol. Its IUPAC name is (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate.

Molecular Properties

Compound Name(5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate
PubChem CID59271440
Molecular FormulaC36H57O3-
Molecular Weight537.85 g/mol
Exact Mass537.43
IUPAC Name(5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate
SMILESCCCCCCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)[O-])CCC1=C=CC(C)=C2C
InChIInChI=1S/C36H58O3/c1-8-9-10-11-12-13-26-36-32(6)30(4)22-23-33(36)24-27-35(7,39-36)25-16-20-29(3)18-14-17-28(2)19-15-21-31(5)34(37)38/h19-20,22,31H,8-18,21,24-27H2,1-7H3,(H,37,38)/p-1/b28-19+,29-20+
InChIKeyINVOFWHAUJRWII-JUWMQZRYSA-M
XLogP9.49
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 59.49
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'}

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Related Compounds

3,4-Dihydro-4,5,7-trimethyl-2-chromanone
CID 172645661
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid
CID 24995865
(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid
CID 24996187
(E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid
CID 24996514
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
CID 24996518
(1-Acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate
CID 54367496
(7-Methyl-3,4,4a,5,6,7-hexahydronaphthalen-1-yl) 2-propylpentanoate
CID 57009633
2-(4-Methylcyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate
CID 57721958
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59229276
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate
CID 59229457
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate
CID 59271285

Frequently Asked Questions

What is the IUPAC name of (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate?
The IUPAC name of (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate (CID 59271440) is (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate.
What is the SMILES notation for (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate?
The canonical SMILES for (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate is CCCCCCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)[O-])CCC1=C=CC(C)=C2C.
What is the InChIKey of (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate?
The InChIKey is INVOFWHAUJRWII-JUWMQZRYSA-M. The full InChI is InChI=1S/C36H58O3/c1-8-9-10-11-12-13-26-36-32(6)30(4)22-23-33(36)24-27-35(7,39-36)25-16-20-29(3)18-14-17-28(2)19-15-21-31(5)34(37)38/h19-20,22,31H,8-18,21,24-27H2,1-7H3,(H,37,38)/p-1/b28-19+,29-20+.
What are the key properties of (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate?
(5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate has a molecular weight of 537.85 g/mol, XLogP of 9.49, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,10E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-8a-octyl-3,4-dihydrochromen-2-yl)trideca-5,10-dienoate is sourced from PubChem (CID 59271440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).