(E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol

C30H52O — CID 162789530

IUPAC(E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol
SMILESCC(C)=C(CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12)[C@@H](C)CCCO
InChIInChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+/t24-,28-,30-/m0/s1
InChIKeyKIXZDOGILWAHJH-RCBVHPIFSA-N
MW428.75 g/mol
LogP9.18
Rot. Bonds10

About (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol

(E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol (PubChem CID 162789530) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol.

Molecular Properties

Compound Name(E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol
PubChem CID162789530
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name(E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol
SMILESCC(C)=C(CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12)[C@@H](C)CCCO
InChIInChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+/t24-,28-,30-/m0/s1
InChIKeyKIXZDOGILWAHJH-RCBVHPIFSA-N
XLogP9.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol?
The IUPAC name of (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol (CID 162789530) is (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol.
What is the SMILES notation for (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol?
The canonical SMILES for (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol is CC(C)=C(CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12)[C@@H](C)CCCO.
What is the InChIKey of (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol?
The InChIKey is KIXZDOGILWAHJH-RCBVHPIFSA-N. The full InChI is InChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+/t24-,28-,30-/m0/s1.
What are the key properties of (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol?
(E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol has a molecular weight of 428.75 g/mol, XLogP of 9.18, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-propan-2-ylideneundec-8-en-1-ol is sourced from PubChem (CID 162789530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).