2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene

C27H38 — CID 163298369

IUPAC2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene
SMILESC=C(C1=CC=CCC1CC=CCC)c1ccccc1/C=C\C.CCC(C)C
InChIInChI=1S/C22H26.C5H12/c1-4-6-7-13-20-15-9-11-17-22(20)18(3)21-16-10-8-14-19(21)12-5-2;1-4-5(2)3/h5-12,14,16-17,20H,3-4,13,15H2,1-2H3;5H,4H2,1-3H3/b7-6?,12-5-;
InChIKeyHUGOIIPNQYMZLJ-SCFJZCNXSA-N
MW362.60 g/mol
LogP8.64
Rot. Bonds7

About 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene

2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene (PubChem CID 163298369) has the molecular formula C27H38 and a molecular weight of 362.60 g/mol. Its IUPAC name is 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Name2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene
PubChem CID163298369
Molecular FormulaC27H38
Molecular Weight362.60 g/mol
Exact Mass362.30
IUPAC Name2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene
SMILESC=C(C1=CC=CCC1CC=CCC)c1ccccc1/C=C\C.CCC(C)C
InChIInChI=1S/C22H26.C5H12/c1-4-6-7-13-20-15-9-11-17-22(20)18(3)21-16-10-8-14-19(21)12-5-2;1-4-5(2)3/h5-12,14,16-17,20H,3-4,13,15H2,1-2H3;5H,4H2,1-3H3/b7-6?,12-5-;
InChIKeyHUGOIIPNQYMZLJ-SCFJZCNXSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene
CID 142304820
ethane;5-hept-4-en-3-yl-1,2-dimethyl-4-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]cyclohexa-1,3-diene;methane
CID 145108512
1-but-1-en-2-yl-2-prop-1-enylbenzene
CID 123904805
2-but-1-enylbenzoic acid
CID 66860810
1-[2-[(Z)-prop-1-enyl]phenyl]ethanethione
CID 154988579
1-[2-[(Z)-prop-1-enyl]phenyl]propan-1-one
CID 164913701
10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene
CID 145464669
1-[(3Z)-5-(6-hex-3-en-2-ylcyclohexa-1,3-dien-1-yl)penta-1,3-dien-2-yl]-2-methylbenzene
CID 144615738
1,2-bis(but-1-enyl)benzene
CID 140975855
2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144782134
4-fluoro-10,10-dimethyl-1-pent-2-enyl-8-[(Z)-1-phenylprop-1-enyl]-2,9-dihydro-1H-anthracene
CID 135158188
2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane
CID 142402961

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene?
The IUPAC name of 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene (CID 163298369) is 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene is C=C(C1=CC=CCC1CC=CCC)c1ccccc1/C=C\C.CCC(C)C.
What is the InChIKey of 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene?
The InChIKey is HUGOIIPNQYMZLJ-SCFJZCNXSA-N. The full InChI is InChI=1S/C22H26.C5H12/c1-4-6-7-13-20-15-9-11-17-22(20)18(3)21-16-10-8-14-19(21)12-5-2;1-4-5(2)3/h5-12,14,16-17,20H,3-4,13,15H2,1-2H3;5H,4H2,1-3H3/b7-6?,12-5-;.
What are the key properties of 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene?
2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene has a molecular weight of 362.60 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 163298369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).