ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene

C35H64 — CID 142047656

IUPACethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene
SMILESC=C.C=C.C=C(C)/C=C(\C=C/CC)c1cccc(C)c1.CC.CC.CC.CC/C=C(/CC)CCC
InChIInChI=1S/C16H20.C9H18.3C2H6.2C2H4/c1-5-6-9-15(11-13(2)3)16-10-7-8-14(4)12-16;1-4-7-9(6-3)8-5-2;5*1-2/h6-12H,2,5H2,1,3-4H3;7H,4-6,8H2,1-3H3;3*1-2H3;2*1-2H2/b9-6-,15-11+;9-7-;;;;;
InChIKeyALSWFSUTZGPVNJ-JNPDKTOTSA-N
MW484.90 g/mol
LogP13.14
Rot. Bonds8

About ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene

ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene (PubChem CID 142047656) has the molecular formula C35H64 and a molecular weight of 484.90 g/mol. Its IUPAC name is ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene.

Molecular Properties

Compound Nameethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene
PubChem CID142047656
Molecular FormulaC35H64
Molecular Weight484.90 g/mol
Exact Mass484.50
IUPAC Nameethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene
SMILESC=C.C=C.C=C(C)/C=C(\C=C/CC)c1cccc(C)c1.CC.CC.CC.CC/C=C(/CC)CCC
InChIInChI=1S/C16H20.C9H18.3C2H6.2C2H4/c1-5-6-9-15(11-13(2)3)16-10-7-8-14(4)12-16;1-4-7-9(6-3)8-5-2;5*1-2/h6-12H,2,5H2,1,3-4H3;7H,4-6,8H2,1-3H3;3*1-2H3;2*1-2H2/b9-6-,15-11+;9-7-;;;;;
InChIKeyALSWFSUTZGPVNJ-JNPDKTOTSA-N
XLogP13.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene?
The IUPAC name of ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene (CID 142047656) is ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene.
What is the SMILES notation for ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene?
The canonical SMILES for ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene is C=C.C=C.C=C(C)/C=C(\C=C/CC)c1cccc(C)c1.CC.CC.CC.CC/C=C(/CC)CCC.
What is the InChIKey of ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene?
The InChIKey is ALSWFSUTZGPVNJ-JNPDKTOTSA-N. The full InChI is InChI=1S/C16H20.C9H18.3C2H6.2C2H4/c1-5-6-9-15(11-13(2)3)16-10-7-8-14(4)12-16;1-4-7-9(6-3)8-5-2;5*1-2/h6-12H,2,5H2,1,3-4H3;7H,4-6,8H2,1-3H3;3*1-2H3;2*1-2H2/b9-6-,15-11+;9-7-;;;;;.
What are the key properties of ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene?
ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene has a molecular weight of 484.90 g/mol, XLogP of 13.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene is sourced from PubChem (CID 142047656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).