acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene

C19H36O — CID 142143232

IUPACacetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene
SMILESC#C.CC1(C)CCCCC1.CO[C@@H](C)CCC=C(C)C
InChIInChI=1S/C9H18O.C8H16.C2H2/c1-8(2)6-5-7-9(3)10-4;1-8(2)6-4-3-5-7-8;1-2/h6,9H,5,7H2,1-4H3;3-7H2,1-2H3;1-2H/t9-;;/m0../s1
InChIKeyHDFVWQDTSLBOLR-WWPIYYJJSA-N
MW280.50 g/mol
LogP5.99
Rot. Bonds4

About acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene

acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene (PubChem CID 142143232) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene.

Molecular Properties

Compound Nameacetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene
PubChem CID142143232
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Nameacetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene
SMILESC#C.CC1(C)CCCCC1.CO[C@@H](C)CCC=C(C)C
InChIInChI=1S/C9H18O.C8H16.C2H2/c1-8(2)6-5-7-9(3)10-4;1-8(2)6-4-3-5-7-8;1-2/h6,9H,5,7H2,1-4H3;3-7H2,1-2H3;1-2H/t9-;;/m0../s1
InChIKeyHDFVWQDTSLBOLR-WWPIYYJJSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
(1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 23426652
2-(6-methylhept-5-en-2-yloxy)ethanol
CID 13214227
1,1-dimethylcyclononane
CID 59289773
1,1,7,7-tetramethylcyclopentadecane
CID 123360096
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
CID 149399642
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cyclohexylacetate
CID 148829427
6-methylhept-5-en-2-yl propanoate
CID 3020294
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] N-cyclohexylcarbamate
CID 89476445
2-[1-(3,7-dimethyloct-6-enyl)cyclopentyl]-2-oxoacetic acid
CID 129047901
(1R,4E,8E)-5,9,13-trimethyl-1-[(2S)-2-methyloxolan-2-yl]tetradeca-4,8,12-trien-1-ol
CID 118727265
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
CID 86071401

Frequently Asked Questions

What is the IUPAC name of acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene?
The IUPAC name of acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene (CID 142143232) is acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene.
What is the SMILES notation for acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene?
The canonical SMILES for acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene is C#C.CC1(C)CCCCC1.CO[C@@H](C)CCC=C(C)C.
What is the InChIKey of acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene?
The InChIKey is HDFVWQDTSLBOLR-WWPIYYJJSA-N. The full InChI is InChI=1S/C9H18O.C8H16.C2H2/c1-8(2)6-5-7-9(3)10-4;1-8(2)6-4-3-5-7-8;1-2/h6,9H,5,7H2,1-4H3;3-7H2,1-2H3;1-2H/t9-;;/m0../s1.
What are the key properties of acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene?
acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene has a molecular weight of 280.50 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene is sourced from PubChem (CID 142143232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).