1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one

C18H26O2 — CID 139638747

IUPAC1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one
SMILESC=CC(C)(C)Oc1ccc(C(=O)CCCCCC)cc1
InChIInChI=1S/C18H26O2/c1-5-7-8-9-10-17(19)15-11-13-16(14-12-15)20-18(3,4)6-2/h6,11-14H,2,5,7-10H2,1,3-4H3
InChIKeyJWBOKUKFKDQXGK-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.18
Rot. Bonds9

About 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one

1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one (PubChem CID 139638747) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one
PubChem CID139638747
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one
SMILESC=CC(C)(C)Oc1ccc(C(=O)CCCCCC)cc1
InChIInChI=1S/C18H26O2/c1-5-7-8-9-10-17(19)15-11-13-16(14-12-15)20-18(3,4)6-2/h6,11-14H,2,5,7-10H2,1,3-4H3
InChIKeyJWBOKUKFKDQXGK-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
2,2-difluoro-2-(4-nonanoylphenoxy)acetate
CID 168826236
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate
CID 139639174
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
(4-undecanoylphenyl) dihydrogen phosphite
CID 174776002
1-(4-cyclopropyloxyphenyl)nonan-1-one
CID 115812846

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one?
The IUPAC name of 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one (CID 139638747) is 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one.
What is the SMILES notation for 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one?
The canonical SMILES for 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one is C=CC(C)(C)Oc1ccc(C(=O)CCCCCC)cc1.
What is the InChIKey of 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one?
The InChIKey is JWBOKUKFKDQXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-5-7-8-9-10-17(19)15-11-13-16(14-12-15)20-18(3,4)6-2/h6,11-14H,2,5,7-10H2,1,3-4H3.
What are the key properties of 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one?
1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one has a molecular weight of 274.40 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one is sourced from PubChem (CID 139638747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).