6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one

C16H22O2 — CID 135222260

IUPAC6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one
SMILESC/C=C/c1cccc(COCCCCC(C)=O)c1
InChIInChI=1S/C16H22O2/c1-3-7-15-9-6-10-16(12-15)13-18-11-5-4-8-14(2)17/h3,6-7,9-10,12H,4-5,8,11,13H2,1-2H3/b7-3+
InChIKeyMJATWMWVWYUEKD-XVNBXDOJSA-N
MW246.35 g/mol
LogP4.00
Rot. Bonds8

About 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one

6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one (PubChem CID 135222260) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one.

Molecular Properties

Compound Name6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one
PubChem CID135222260
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one
SMILESC/C=C/c1cccc(COCCCCC(C)=O)c1
InChIInChI=1S/C16H22O2/c1-3-7-15-9-6-10-16(12-15)13-18-11-5-4-8-14(2)17/h3,6-7,9-10,12H,4-5,8,11,13H2,1-2H3/b7-3+
InChIKeyMJATWMWVWYUEKD-XVNBXDOJSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-phenylphenyl)methoxy]hexan-2-one
CID 67703506
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
6-[(4-chlorophenyl)methoxy]hexan-2-one
CID 65126289
6-[(2,6-difluorophenyl)methoxy]hexan-2-one
CID 135222385
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
(3-prop-1-enylphenyl)methanol
CID 73411411
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
8-[(3-fluorophenyl)methoxy]octanoic acid
CID 66874952
6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one
CID 122606761
6-(thiophen-2-ylmethoxy)hexan-2-one
CID 62033101
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
1-(bromomethyl)-3-[(Z)-prop-1-enyl]benzene
CID 70107802

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one?
The IUPAC name of 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one (CID 135222260) is 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one.
What is the SMILES notation for 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one?
The canonical SMILES for 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one is C/C=C/c1cccc(COCCCCC(C)=O)c1.
What is the InChIKey of 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one?
The InChIKey is MJATWMWVWYUEKD-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-7-15-9-6-10-16(12-15)13-18-11-5-4-8-14(2)17/h3,6-7,9-10,12H,4-5,8,11,13H2,1-2H3/b7-3+.
What are the key properties of 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one?
6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one has a molecular weight of 246.35 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one is sourced from PubChem (CID 135222260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).