(2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol

C11H18O — CID 89321352

IUPAC(2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol
SMILESC=C/C(C)=C\C(=C/CC)[C@H](C)O
InChIInChI=1S/C11H18O/c1-5-7-11(10(4)12)8-9(3)6-2/h6-8,10,12H,2,5H2,1,3-4H3/b9-8-,11-7+/t10-/m0/s1
InChIKeyNMQRMBUVKXAIKW-UWQHKYJCSA-N
MW166.26 g/mol
LogP2.84
Rot. Bonds4

About (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol

(2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol (PubChem CID 89321352) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol.

Molecular Properties

Compound Name(2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol
PubChem CID89321352
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol
SMILESC=C/C(C)=C\C(=C/CC)[C@H](C)O
InChIInChI=1S/C11H18O/c1-5-7-11(10(4)12)8-9(3)6-2/h6-8,10,12H,2,5H2,1,3-4H3/b9-8-,11-7+/t10-/m0/s1
InChIKeyNMQRMBUVKXAIKW-UWQHKYJCSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol?
The IUPAC name of (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol (CID 89321352) is (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol.
What is the SMILES notation for (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol?
The canonical SMILES for (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol is C=C/C(C)=C\C(=C/CC)[C@H](C)O.
What is the InChIKey of (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol?
The InChIKey is NMQRMBUVKXAIKW-UWQHKYJCSA-N. The full InChI is InChI=1S/C11H18O/c1-5-7-11(10(4)12)8-9(3)6-2/h6-8,10,12H,2,5H2,1,3-4H3/b9-8-,11-7+/t10-/m0/s1.
What are the key properties of (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol?
(2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol has a molecular weight of 166.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,4Z)-5-methyl-3-propylidenehepta-4,6-dien-2-ol is sourced from PubChem (CID 89321352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).