3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane

C30H46O3 — CID 160833457

IUPAC3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CCCCCCCCCC=CC=CC=Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C24H32O2.C6H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(25)26;1-5(2)7-6(3)4/h10-21H,2-9H2,1H3,(H,25,26);5-6H,1-4H3
InChIKeySHCKECUVSSLYJH-UHFFFAOYSA-N
MW454.70 g/mol
LogP8.87
Rot. Bonds15

About 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane

3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane (PubChem CID 160833457) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane.

Molecular Properties

Compound Name3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane
PubChem CID160833457
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CCCCCCCCCC=CC=CC=Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C24H32O2.C6H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(25)26;1-5(2)7-6(3)4/h10-21H,2-9H2,1H3,(H,25,26);5-6H,1-4H3
InChIKeySHCKECUVSSLYJH-UHFFFAOYSA-N
XLogP8.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid
CID 162250721
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
docosa-2,5,7,9,11,13-hexaenoic acid
CID 90960184
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
heptadeca-2,4,6-trienoic acid
CID 54182900
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809

Frequently Asked Questions

What is the IUPAC name of 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane?
The IUPAC name of 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane (CID 160833457) is 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane.
What is the SMILES notation for 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane?
The canonical SMILES for 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane is CC(C)OC(C)C.CCCCCCCCCC=CC=CC=Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane?
The InChIKey is SHCKECUVSSLYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2.C6H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(25)26;1-5(2)7-6(3)4/h10-21H,2-9H2,1H3,(H,25,26);5-6H,1-4H3.
What are the key properties of 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane?
3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane has a molecular weight of 454.70 g/mol, XLogP of 8.87, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane is sourced from PubChem (CID 160833457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).