(E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol

C11H20O — CID 135000240

IUPAC(E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol
SMILESC=C(C)/C(=C\CC)[C@@H](O)C(C)C
InChIInChI=1S/C11H20O/c1-6-7-10(8(2)3)11(12)9(4)5/h7,9,11-12H,2,6H2,1,3-5H3/b10-7+/t11-/m0/s1
InChIKeyDYLXTNRFTRLRDT-HUYFXPKMSA-N
MW168.28 g/mol
LogP2.92
Rot. Bonds4

About (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol

(E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol (PubChem CID 135000240) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol
PubChem CID135000240
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol
SMILESC=C(C)/C(=C\CC)[C@@H](O)C(C)C
InChIInChI=1S/C11H20O/c1-6-7-10(8(2)3)11(12)9(4)5/h7,9,11-12H,2,6H2,1,3-5H3/b10-7+/t11-/m0/s1
InChIKeyDYLXTNRFTRLRDT-HUYFXPKMSA-N
XLogP2.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Carveol
CID 7438
Carveol, trans-(-)-
CID 94221
Carveol, cis-(-)-
CID 330573
2,6-Dimethylocta-1,5,7-trien-3-ol
CID 5362854
Ipsdienol
CID 92301
(+)-cis-Carveol
CID 443177
(+)-trans-Carveol
CID 443178
3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol
CID 527822
(-)-trans-Isopiperitenol
CID 439410
2-Methyl-6-methylene-2,7-octadien-4-ol
CID 85734
(4R)-2-methyl-6-methylideneocta-2,7-dien-4-ol
CID 181296
(2S,4R)-p-Mentha-1(7),5-dien-2-ol
CID 5319361

Frequently Asked Questions

What is the IUPAC name of (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol?
The IUPAC name of (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol (CID 135000240) is (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol.
What is the SMILES notation for (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol?
The canonical SMILES for (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol is C=C(C)/C(=C\CC)[C@@H](O)C(C)C.
What is the InChIKey of (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol?
The InChIKey is DYLXTNRFTRLRDT-HUYFXPKMSA-N. The full InChI is InChI=1S/C11H20O/c1-6-7-10(8(2)3)11(12)9(4)5/h7,9,11-12H,2,6H2,1,3-5H3/b10-7+/t11-/m0/s1.
What are the key properties of (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol?
(E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol has a molecular weight of 168.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-2-methyl-4-prop-1-en-2-ylhept-4-en-3-ol is sourced from PubChem (CID 135000240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).