ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene

C20H32 — CID 142223865

IUPACethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
SMILESC=C/C=C(\C=C/C)C(C)(C)c1ccccc1.CC.CC
InChIInChI=1S/C16H20.2C2H6/c1-5-10-14(11-6-2)16(3,4)15-12-8-7-9-13-15;2*1-2/h5-13H,1H2,2-4H3;2*1-2H3/b11-6-,14-10+;;
InChIKeyRQJNTLCVQTXJTQ-OTIMAZQKSA-N
MW272.48 g/mol
LogP6.71
Rot. Bonds4

About ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene

ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene (PubChem CID 142223865) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene.

Molecular Properties

Compound Nameethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
PubChem CID142223865
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Nameethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
SMILESC=C/C=C(\C=C/C)C(C)(C)c1ccccc1.CC.CC
InChIInChI=1S/C16H20.2C2H6/c1-5-10-14(11-6-2)16(3,4)15-12-8-7-9-13-15;2*1-2/h5-13H,1H2,2-4H3;2*1-2H3/b11-6-,14-10+;;
InChIKeyRQJNTLCVQTXJTQ-OTIMAZQKSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1,1,2-triphenyl-3-[(Z)-prop-1-enyl]hexa-3,5-diene-1,2-diol
CID 170959833
[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
ethane;[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]benzene
CID 144915066
N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline
CID 170058694
ethane;[(3E,5Z)-3-ethenyl-2-phenylhepta-3,5-dien-2-yl]benzene
CID 163276575
(2E)-1-(4-methoxyphenyl)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;pentane
CID 144938327
ethane;[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 143204941
ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 177001359
1-[(Z,3E)-3-ethylidene-2-methylhex-4-en-2-yl]-4-[(3E)-penta-1,3-dien-3-yl]oxybenzene
CID 143570219
[(2E)-2-[(Z)-3-iodoprop-1-enyl]-1,1-diphenylpenta-2,4-dienyl]benzene
CID 89150372
[(1E,3E)-3-(trimethoxymethyl)hexa-1,3,5-trienoxy]benzene
CID 126606920
[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
CID 142809122

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene?
The IUPAC name of ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene (CID 142223865) is ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene.
What is the SMILES notation for ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene?
The canonical SMILES for ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene is C=C/C=C(\C=C/C)C(C)(C)c1ccccc1.CC.CC.
What is the InChIKey of ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene?
The InChIKey is RQJNTLCVQTXJTQ-OTIMAZQKSA-N. The full InChI is InChI=1S/C16H20.2C2H6/c1-5-10-14(11-6-2)16(3,4)15-12-8-7-9-13-15;2*1-2/h5-13H,1H2,2-4H3;2*1-2H3/b11-6-,14-10+;;.
What are the key properties of ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene?
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene has a molecular weight of 272.48 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene is sourced from PubChem (CID 142223865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).