[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene

C14H16O — CID 102281990

IUPAC[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene
SMILESCOC(C)(C)/C=C/C#Cc1ccccc1
InChIInChI=1S/C14H16O/c1-14(2,15-3)12-8-7-11-13-9-5-4-6-10-13/h4-6,8-10,12H,1-3H3/b12-8+
InChIKeyQUCMUCSUVIUVRJ-XYOKQWHBSA-N
MW200.28 g/mol
LogP3.02
Rot. Bonds2

About [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene

[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene (PubChem CID 102281990) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene
PubChem CID102281990
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene
SMILESCOC(C)(C)/C=C/C#Cc1ccccc1
InChIInChI=1S/C14H16O/c1-14(2,15-3)12-8-7-11-13-9-5-4-6-10-13/h4-6,8-10,12H,1-3H3/b12-8+
InChIKeyQUCMUCSUVIUVRJ-XYOKQWHBSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-5-phenylpent-2-en-4-ynoate
CID 102425562
3,3-dimethoxybut-1-ynylbenzene
CID 14492597
[(Z)-4-chlorobut-3-en-1-ynyl]benzene
CID 11126589
trimethyl-[(Z)-4-phenylbut-1-en-3-ynyl]silane
CID 101156945
(E)-5-phenylpent-2-en-4-ynenitrile
CID 102085204
trimethyl-[(Z)-5-phenylpent-2-en-4-ynyl]silane
CID 11356347
1-methoxy-4-[(E)-5-phenylpent-3-en-1-ynyl]benzene
CID 102111194
(3R)-3-methoxy-3-methyl-5-phenylpent-4-ynal
CID 11424218
(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal
CID 101198634
(E)-N-methyl-5-phenylpent-2-en-4-ynamide
CID 166437906
3-phenylprop-2-yn-1-imine
CID 15691013
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376

Frequently Asked Questions

What is the IUPAC name of [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene?
The IUPAC name of [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene (CID 102281990) is [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene.
What is the SMILES notation for [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene?
The canonical SMILES for [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene is COC(C)(C)/C=C/C#Cc1ccccc1.
What is the InChIKey of [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene?
The InChIKey is QUCMUCSUVIUVRJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H16O/c1-14(2,15-3)12-8-7-11-13-9-5-4-6-10-13/h4-6,8-10,12H,1-3H3/b12-8+.
What are the key properties of [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene?
[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene has a molecular weight of 200.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene is sourced from PubChem (CID 102281990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).