phenyl 3,7-dimethyloct-6-enoate

C16H22O2 — CID 142994428

IUPACphenyl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C16H22O2/c1-13(2)8-7-9-14(3)12-16(17)18-15-10-5-4-6-11-15/h4-6,8,10-11,14H,7,9,12H2,1-3H3
InChIKeyVWRRSTYDZMOUKX-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.36
Rot. Bonds6

About phenyl 3,7-dimethyloct-6-enoate

phenyl 3,7-dimethyloct-6-enoate (PubChem CID 142994428) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is phenyl 3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Namephenyl 3,7-dimethyloct-6-enoate
PubChem CID142994428
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namephenyl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C16H22O2/c1-13(2)8-7-9-14(3)12-16(17)18-15-10-5-4-6-11-15/h4-6,8,10-11,14H,7,9,12H2,1-3H3
InChIKeyVWRRSTYDZMOUKX-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
phenyl 3-methylundecanoate
CID 175110466
phenyl 3-hydroxybutanoate
CID 15128113
phenyl 3,5-dimethylheptanoate
CID 142632376
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
methyl (2R)-2-[[(3R)-3,7-dimethyloct-6-enoyl]amino]-2-phenylacetate
CID 10781755
(4S)-N-benzyl-4,8-dimethyl-2-oxonon-7-enamide
CID 24776967
diphenyl 2-methylbutanedioate
CID 19419895
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
benzyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 19049058

Frequently Asked Questions

What is the IUPAC name of phenyl 3,7-dimethyloct-6-enoate?
The IUPAC name of phenyl 3,7-dimethyloct-6-enoate (CID 142994428) is phenyl 3,7-dimethyloct-6-enoate.
What is the SMILES notation for phenyl 3,7-dimethyloct-6-enoate?
The canonical SMILES for phenyl 3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3,7-dimethyloct-6-enoate?
The InChIKey is VWRRSTYDZMOUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(2)8-7-9-14(3)12-16(17)18-15-10-5-4-6-11-15/h4-6,8,10-11,14H,7,9,12H2,1-3H3.
What are the key properties of phenyl 3,7-dimethyloct-6-enoate?
phenyl 3,7-dimethyloct-6-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 142994428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).