(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol

C20H32O2 — CID 14138011

IUPAC(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
SMILESC=C1CC/C=C(\C)C[C@H](O)/C(C(C)C)=C\C=C(/C)CC[C@@H]1O
InChIInChI=1S/C20H32O2/c1-14(2)18-11-9-15(3)10-12-19(21)17(5)8-6-7-16(4)13-20(18)22/h7,9,11,14,19-22H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-7+,18-11-/t19-,20-/m0/s1
InChIKeyJFSARYOZYBUKDE-OBKYXHIXSA-N
MW304.47 g/mol
LogP4.70
Rot. Bonds1

About (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol

(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol (PubChem CID 14138011) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol.

Molecular Properties

Compound Name(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
PubChem CID14138011
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
SMILESC=C1CC/C=C(\C)C[C@H](O)/C(C(C)C)=C\C=C(/C)CC[C@@H]1O
InChIInChI=1S/C20H32O2/c1-14(2)18-11-9-15(3)10-12-19(21)17(5)8-6-7-16(4)13-20(18)22/h7,9,11,14,19-22H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-7+,18-11-/t19-,20-/m0/s1
InChIKeyJFSARYOZYBUKDE-OBKYXHIXSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
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(1R,7R)-4,10-dimethyl-14-methylidene-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-ol
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(1S,5Z,9S)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-en-1-ol
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[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
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(2R,5E,9Z,11E)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
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(2R,5E,9E,11Z)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol?
The IUPAC name of (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol (CID 14138011) is (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol.
What is the SMILES notation for (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol?
The canonical SMILES for (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol is C=C1CC/C=C(\C)C[C@H](O)/C(C(C)C)=C\C=C(/C)CC[C@@H]1O.
What is the InChIKey of (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol?
The InChIKey is JFSARYOZYBUKDE-OBKYXHIXSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)18-11-9-15(3)10-12-19(21)17(5)8-6-7-16(4)13-20(18)22/h7,9,11,14,19-22H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-7+,18-11-/t19-,20-/m0/s1.
What are the key properties of (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol?
(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol has a molecular weight of 304.47 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol is sourced from PubChem (CID 14138011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).