1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one

C27H34O — CID 54435609

IUPAC1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C(CCCCC)=C(CCCCC)c2ccccc2)cc1
InChIInChI=1S/C27H34O/c1-4-7-10-16-25(22-14-12-9-13-15-22)26(17-11-8-5-2)23-18-20-24(21-19-23)27(28)6-3/h6,9,12-15,18-21H,3-5,7-8,10-11,16-17H2,1-2H3
InChIKeyWKNFDCRIOSMXPS-UHFFFAOYSA-N
MW374.57 g/mol
LogP8.13
Rot. Bonds12

About 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one

1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one (PubChem CID 54435609) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one
PubChem CID54435609
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C(CCCCC)=C(CCCCC)c2ccccc2)cc1
InChIInChI=1S/C27H34O/c1-4-7-10-16-25(22-14-12-9-13-15-22)26(17-11-8-5-2)23-18-20-24(21-19-23)27(28)6-3/h6,9,12-15,18-21H,3-5,7-8,10-11,16-17H2,1-2H3
InChIKeyWKNFDCRIOSMXPS-UHFFFAOYSA-N
XLogP8.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 141438246
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CID 91395058
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898
1,1-difluorohept-1-en-2-ylbenzene
CID 10954812
2-methoxy-3-phenylundec-2-enoic acid
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1-phenylheptadecan-1-one
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10-phenyloctadec-9-en-9-amine
CID 140615449
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
hexane;1-phenylethanone
CID 160797049
1-phenylnonane-1,4-dione
CID 570990
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CID 174815510

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one (CID 54435609) is 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(C(CCCCC)=C(CCCCC)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one?
The InChIKey is WKNFDCRIOSMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O/c1-4-7-10-16-25(22-14-12-9-13-15-22)26(17-11-8-5-2)23-18-20-24(21-19-23)27(28)6-3/h6,9,12-15,18-21H,3-5,7-8,10-11,16-17H2,1-2H3.
What are the key properties of 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one?
1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54435609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).