(E)-3-methyloct-3-en-7-yn-1-ol

C9H14O — CID 11457729

IUPAC(E)-3-methyloct-3-en-7-yn-1-ol
SMILESC#CCC/C=C(\C)CCO
InChIInChI=1S/C9H14O/c1-3-4-5-6-9(2)7-8-10/h1,6,10H,4-5,7-8H2,2H3/b9-6+
InChIKeyVRXKVVCXMFHUGD-RMKNXTFCSA-N
MW138.21 g/mol
LogP1.73
Rot. Bonds4

About (E)-3-methyloct-3-en-7-yn-1-ol

(E)-3-methyloct-3-en-7-yn-1-ol (PubChem CID 11457729) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (E)-3-methyloct-3-en-7-yn-1-ol.

Molecular Properties

Compound Name(E)-3-methyloct-3-en-7-yn-1-ol
PubChem CID11457729
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(E)-3-methyloct-3-en-7-yn-1-ol
SMILESC#CCC/C=C(\C)CCO
InChIInChI=1S/C9H14O/c1-3-4-5-6-9(2)7-8-10/h1,6,10H,4-5,7-8H2,2H3/b9-6+
InChIKeyVRXKVVCXMFHUGD-RMKNXTFCSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5E,9E)-6,10-dimethyldodeca-5,9-dien-1-yne
CID 159745410
(Z)-3-methylhex-3-ene-1,6-diol
CID 129322397
(Z)-3-methylpent-2-ene-1,5-diol
CID 12561740
(Z)-7-hydroxy-5-methylhept-4-enoic acid
CID 175085361
(6E)-7,11-dimethyldodeca-6,10-dien-2-yn-1-ol
CID 11830599
(Z)-N,3-dimethylhept-2-en-6-yn-1-amine
CID 163417578
(E)-3-methyldec-3-en-1-ol
CID 6428571
3-methyldec-3-en-1-ol
CID 78409313
4-methyl-N-(2-methylpropyl)oct-3-en-7-yn-1-amine
CID 79607908
ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate
CID 122380460
(E)-7-methyltetradec-7-en-1,13-diyn-4-ol
CID 11218247
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyloct-3-en-7-yn-1-ol?
The IUPAC name of (E)-3-methyloct-3-en-7-yn-1-ol (CID 11457729) is (E)-3-methyloct-3-en-7-yn-1-ol.
What is the SMILES notation for (E)-3-methyloct-3-en-7-yn-1-ol?
The canonical SMILES for (E)-3-methyloct-3-en-7-yn-1-ol is C#CCC/C=C(\C)CCO.
What is the InChIKey of (E)-3-methyloct-3-en-7-yn-1-ol?
The InChIKey is VRXKVVCXMFHUGD-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14O/c1-3-4-5-6-9(2)7-8-10/h1,6,10H,4-5,7-8H2,2H3/b9-6+.
What are the key properties of (E)-3-methyloct-3-en-7-yn-1-ol?
(E)-3-methyloct-3-en-7-yn-1-ol has a molecular weight of 138.21 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyloct-3-en-7-yn-1-ol is sourced from PubChem (CID 11457729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).