3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene

C22H30 — CID 91346550

IUPAC3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene
SMILESC=C(C(=CC=CC=CCCCC)CCCC)c1ccccc1
InChIInChI=1S/C22H30/c1-4-6-8-9-10-11-13-17-21(16-7-5-2)20(3)22-18-14-12-15-19-22/h9-15,17-19H,3-8,16H2,1-2H3
InChIKeyKBAJVOWEEIMPBR-UHFFFAOYSA-N
MW294.48 g/mol
LogP7.12
Rot. Bonds10

About 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene

3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene (PubChem CID 91346550) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene.

Molecular Properties

Compound Name3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene
PubChem CID91346550
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene
SMILESC=C(C(=CC=CC=CCCCC)CCCC)c1ccccc1
InChIInChI=1S/C22H30/c1-4-6-8-9-10-11-13-17-21(16-7-5-2)20(3)22-18-14-12-15-19-22/h9-15,17-19H,3-8,16H2,1-2H3
InChIKeyKBAJVOWEEIMPBR-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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3-(difluoromethylidene)hept-1-en-2-ylbenzene
CID 10911134
(5E,7Z)-13-methylideneheptadeca-5,7-diene
CID 57162564
[(E)-hept-2-en-3-yl]benzene
CID 14568345
(5Z)-dodeca-5,7-dien-5-ol
CID 87161212
[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene
CID 101219180
(3E,5E)-deca-3,5-dien-1-ol
CID 118460601
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
[(10Z,12E,14Z)-nonadeca-1,10,12,14-tetraen-2-yl]mercury
CID 145462727
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CID 100974520

Frequently Asked Questions

What is the IUPAC name of 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene?
The IUPAC name of 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene (CID 91346550) is 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene.
What is the SMILES notation for 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene?
The canonical SMILES for 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene is C=C(C(=CC=CC=CCCCC)CCCC)c1ccccc1.
What is the InChIKey of 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene?
The InChIKey is KBAJVOWEEIMPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-4-6-8-9-10-11-13-17-21(16-7-5-2)20(3)22-18-14-12-15-19-22/h9-15,17-19H,3-8,16H2,1-2H3.
What are the key properties of 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene?
3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene has a molecular weight of 294.48 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyldodeca-1,3,5,7-tetraen-2-ylbenzene is sourced from PubChem (CID 91346550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).