1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one

C16H22O3 — CID 163679114

IUPAC1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one
SMILESO=C(CCCCc1ccccc1)CCC1OCCO1
InChIInChI=1S/C16H22O3/c17-15(10-11-16-18-12-13-19-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,16H,4-5,8-13H2
InChIKeyJJHPCHRXHLGAMG-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.12
Rot. Bonds8

About 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one

1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one (PubChem CID 163679114) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one
PubChem CID163679114
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one
SMILESO=C(CCCCc1ccccc1)CCC1OCCO1
InChIInChI=1S/C16H22O3/c17-15(10-11-16-18-12-13-19-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,16H,4-5,8-13H2
InChIKeyJJHPCHRXHLGAMG-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dioxan-2-yl)-5-phenylpentan-3-one
CID 102370086
1,9-diphenylnonan-5-one
CID 23467830
(4R,5R)-4-methyl-5-(3-oxo-12-phenyldodecyl)-1,3-oxazolidin-2-one
CID 11068360
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705
8-amino-1-phenyloctan-4-one
CID 116571907
4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid
CID 23468115
15-phenylpentadecanoic acid
CID 2737151
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
13-phenyltridecane-2,4-dione
CID 19792481
(3-oxo-7-phenylheptyl) acetate
CID 175000203
oxo-bis(2-oxo-7-phenylheptoxy)phosphanium
CID 70638473
2-methylidene-12-phenyldodecanoic acid
CID 54253232

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one (CID 163679114) is 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one is O=C(CCCCc1ccccc1)CCC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one?
The InChIKey is JJHPCHRXHLGAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c17-15(10-11-16-18-12-13-19-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,16H,4-5,8-13H2.
What are the key properties of 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one?
1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one has a molecular weight of 262.35 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one is sourced from PubChem (CID 163679114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).