(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol

C30H52O2 — CID 163045823

IUPAC(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol
SMILESCC(C)=CCC[C@H](C)/C=C/C/C(C)=C/CC[C@]1(C)[C@H](C)CC/C(=C(\C)CO)[C@H]1CCCO
InChIInChI=1S/C30H52O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h9,12,14,16,24,27,29,31-32H,8,10-11,13,15,17-22H2,1-7H3/b14-9+,25-16+,28-26-/t24-,27+,29+,30+/m0/s1
InChIKeyWJXGQDZJUNMQSH-QRTPJOIESA-N
MW444.74 g/mol
LogP8.18
Rot. Bonds13

About (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol

(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol (PubChem CID 163045823) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol.

Molecular Properties

Compound Name(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol
PubChem CID163045823
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol
SMILESCC(C)=CCC[C@H](C)/C=C/C/C(C)=C/CC[C@]1(C)[C@H](C)CC/C(=C(\C)CO)[C@H]1CCCO
InChIInChI=1S/C30H52O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h9,12,14,16,24,27,29,31-32H,8,10-11,13,15,17-22H2,1-7H3/b14-9+,25-16+,28-26-/t24-,27+,29+,30+/m0/s1
InChIKeyWJXGQDZJUNMQSH-QRTPJOIESA-N
XLogP8.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol?
The IUPAC name of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol (CID 163045823) is (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol.
What is the SMILES notation for (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol?
The canonical SMILES for (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol is CC(C)=CCC[C@H](C)/C=C/C/C(C)=C/CC[C@]1(C)[C@H](C)CC/C(=C(\C)CO)[C@H]1CCCO.
What is the InChIKey of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol?
The InChIKey is WJXGQDZJUNMQSH-QRTPJOIESA-N. The full InChI is InChI=1S/C30H52O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h9,12,14,16,24,27,29,31-32H,8,10-11,13,15,17-22H2,1-7H3/b14-9+,25-16+,28-26-/t24-,27+,29+,30+/m0/s1.
What are the key properties of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol?
(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol has a molecular weight of 444.74 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,6E,8S)-4,8,12-trimethyltrideca-3,6,11-trienyl]cyclohexylidene]propan-1-ol is sourced from PubChem (CID 163045823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).