(E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol

C12H22O2 — CID 11138086

IUPAC(E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol
SMILESC=C(CO)[C@@H](C)C/C=C/C(C)(C)OC
InChIInChI=1S/C12H22O2/c1-10(11(2)9-13)7-6-8-12(3,4)14-5/h6,8,10,13H,2,7,9H2,1,3-5H3/b8-6+/t10-/m0/s1
InChIKeyHNOOGPRVZJKMCI-PCGIRMHASA-N
MW198.31 g/mol
LogP2.54
Rot. Bonds6

About (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol

(E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol (PubChem CID 11138086) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol.

Molecular Properties

Compound Name(E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol
PubChem CID11138086
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol
SMILESC=C(CO)[C@@H](C)C/C=C/C(C)(C)OC
InChIInChI=1S/C12H22O2/c1-10(11(2)9-13)7-6-8-12(3,4)14-5/h6,8,10,13H,2,7,9H2,1,3-5H3/b8-6+/t10-/m0/s1
InChIKeyHNOOGPRVZJKMCI-PCGIRMHASA-N
XLogP2.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol?
The IUPAC name of (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol (CID 11138086) is (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol.
What is the SMILES notation for (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol?
The canonical SMILES for (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol is C=C(CO)[C@@H](C)C/C=C/C(C)(C)OC.
What is the InChIKey of (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol?
The InChIKey is HNOOGPRVZJKMCI-PCGIRMHASA-N. The full InChI is InChI=1S/C12H22O2/c1-10(11(2)9-13)7-6-8-12(3,4)14-5/h6,8,10,13H,2,7,9H2,1,3-5H3/b8-6+/t10-/m0/s1.
What are the key properties of (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol?
(E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-7-methoxy-3,7-dimethyl-2-methylideneoct-5-en-1-ol is sourced from PubChem (CID 11138086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).