(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate

C28H47O3- — CID 59271320

IUPAC(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate
SMILESC/C(=C\CCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1)CCCC(C)C(=O)[O-]
InChIInChI=1S/C28H48O3/c1-20(12-8-14-23(4)27(29)30)10-7-11-21(2)13-9-18-28(6)19-17-25-16-15-22(3)24(5)26(25)31-28/h10,16,21-24,26H,7-9,11-15,17-19H2,1-6H3,(H,29,30)/p-1/b20-10+
InChIKeySKJQZKQCMACUAT-KEBDBYFISA-M
MW431.68 g/mol
LogP6.62
Rot. Bonds12

About (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate

(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate (PubChem CID 59271320) has the molecular formula C28H47O3- and a molecular weight of 431.68 g/mol. Its IUPAC name is (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate.

Molecular Properties

Compound Name(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate
PubChem CID59271320
Molecular FormulaC28H47O3-
Molecular Weight431.68 g/mol
Exact Mass431.35
IUPAC Name(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate
SMILESC/C(=C\CCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1)CCCC(C)C(=O)[O-]
InChIInChI=1S/C28H48O3/c1-20(12-8-14-23(4)27(29)30)10-7-11-21(2)13-9-18-28(6)19-17-25-16-15-22(3)24(5)26(25)31-28/h10,16,21-24,26H,7-9,11-15,17-19H2,1-6H3,(H,29,30)/p-1/b20-10+
InChIKeySKJQZKQCMACUAT-KEBDBYFISA-M
XLogP6.62
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.68
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Phytyl laurate
CID 24837746
Neotussilagolactone
CID 131751132
Carvyl palmitate
CID 73425517
Phytyl myristate
CID 14486554
Florlide D
CID 10852901
(1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
CID 11727307
9-Deoxyxeniloide-E
CID 21603533
Phytyl decanoate
CID 140471960
Deoxyxeniolide B
CID 10357465
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675
Acalycixeniolide D
CID 10709364

Frequently Asked Questions

What is the IUPAC name of (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate?
The IUPAC name of (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate (CID 59271320) is (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate.
What is the SMILES notation for (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate?
The canonical SMILES for (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate is C/C(=C\CCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1)CCCC(C)C(=O)[O-].
What is the InChIKey of (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate?
The InChIKey is SKJQZKQCMACUAT-KEBDBYFISA-M. The full InChI is InChI=1S/C28H48O3/c1-20(12-8-14-23(4)27(29)30)10-7-11-21(2)13-9-18-28(6)19-17-25-16-15-22(3)24(5)26(25)31-28/h10,16,21-24,26H,7-9,11-15,17-19H2,1-6H3,(H,29,30)/p-1/b20-10+.
What are the key properties of (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate?
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate has a molecular weight of 431.68 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate is sourced from PubChem (CID 59271320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).