(5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate

C34H55O3- — CID 59271534

IUPAC(5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
SMILESCCCCCCC12OC(C)(CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)[O-])CCC1=CC=C(C)C2C
InChIInChI=1S/C34H56O3/c1-8-9-10-11-24-34-30(6)28(4)20-21-31(34)22-25-33(7,37-34)23-14-18-27(3)16-12-15-26(2)17-13-19-29(5)32(35)36/h16-17,20-21,29-30H,8-15,18-19,22-25H2,1-7H3,(H,35,36)/p-1/b26-17+,27-16+
InChIKeyOOSYMQGIBOUSOV-GJNCCAKSSA-M
MW511.81 g/mol
LogP8.80
Rot. Bonds16

About (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate

(5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate (PubChem CID 59271534) has the molecular formula C34H55O3- and a molecular weight of 511.81 g/mol. Its IUPAC name is (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate.

Molecular Properties

Compound Name(5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
PubChem CID59271534
Molecular FormulaC34H55O3-
Molecular Weight511.81 g/mol
Exact Mass511.42
IUPAC Name(5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
SMILESCCCCCCC12OC(C)(CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)[O-])CCC1=CC=C(C)C2C
InChIInChI=1S/C34H56O3/c1-8-9-10-11-24-34-30(6)28(4)20-21-31(34)22-25-33(7,37-34)23-14-18-27(3)16-12-15-26(2)17-13-19-29(5)32(35)36/h16-17,20-21,29-30H,8-15,18-19,22-25H2,1-7H3,(H,35,36)/p-1/b26-17+,27-16+
InChIKeyOOSYMQGIBOUSOV-GJNCCAKSSA-M
XLogP8.80
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 58.80
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'}

Analyze (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
CID 15043230
(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-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
CID 24996518
(7-Methyl-3,4,4a,5,6,7-hexahydronaphthalen-1-yl) 2-propylpentanoate
CID 57009633
(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
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate
CID 59271320
(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
CID 59271331

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
The IUPAC name of (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate (CID 59271534) is (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate.
What is the SMILES notation for (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
The canonical SMILES for (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate is CCCCCCC12OC(C)(CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)[O-])CCC1=CC=C(C)C2C.
What is the InChIKey of (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
The InChIKey is OOSYMQGIBOUSOV-GJNCCAKSSA-M. The full InChI is InChI=1S/C34H56O3/c1-8-9-10-11-24-34-30(6)28(4)20-21-31(34)22-25-33(7,37-34)23-14-18-27(3)16-12-15-26(2)17-13-19-29(5)32(35)36/h16-17,20-21,29-30H,8-15,18-19,22-25H2,1-7H3,(H,35,36)/p-1/b26-17+,27-16+.
What are the key properties of (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
(5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate has a molecular weight of 511.81 g/mol, XLogP of 8.80, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate is sourced from PubChem (CID 59271534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).