ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene

C46H68 — CID 144960612

IUPACethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene
SMILESC/C=C\C1=C(CC)C(C)(C)C(C)=C1c1ccccc1C.C=C/C=C(/C)C=C.CC.CC.CC1C=CC=CC1.Cc1ccc(C)cc1
InChIInChI=1S/C20H26.C8H10.2C7H10.2C2H6/c1-7-11-17-18(8-2)20(5,6)15(4)19(17)16-13-10-9-12-14(16)3;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;2*1-2/h7,9-13H,8H2,1-6H3;3-6H,1-2H3;2-5,7H,6H2,1H3;4-6H,1-2H2,3H3;2*1-2H3/b11-7-;;;7-6-;;
InChIKeyQUMGPVXMMPWGIL-KAHREBTCSA-N
MW621.05 g/mol
LogP14.89
Rot. Bonds5

About ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene

ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene (PubChem CID 144960612) has the molecular formula C46H68 and a molecular weight of 621.05 g/mol. Its IUPAC name is ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene.

Molecular Properties

Compound Nameethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene
PubChem CID144960612
Molecular FormulaC46H68
Molecular Weight621.05 g/mol
Exact Mass620.53
IUPAC Nameethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene
SMILESC/C=C\C1=C(CC)C(C)(C)C(C)=C1c1ccccc1C.C=C/C=C(/C)C=C.CC.CC.CC1C=CC=CC1.Cc1ccc(C)cc1
InChIInChI=1S/C20H26.C8H10.2C7H10.2C2H6/c1-7-11-17-18(8-2)20(5,6)15(4)19(17)16-13-10-9-12-14(16)3;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;2*1-2/h7,9-13H,8H2,1-6H3;3-6H,1-2H3;2-5,7H,6H2,1H3;4-6H,1-2H2,3H3;2*1-2H3/b11-7-;;;7-6-;;
InChIKeyQUMGPVXMMPWGIL-KAHREBTCSA-N
XLogP14.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene?
The IUPAC name of ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene (CID 144960612) is ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene.
What is the SMILES notation for ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene?
The canonical SMILES for ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene is C/C=C\C1=C(CC)C(C)(C)C(C)=C1c1ccccc1C.C=C/C=C(/C)C=C.CC.CC.CC1C=CC=CC1.Cc1ccc(C)cc1.
What is the InChIKey of ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene?
The InChIKey is QUMGPVXMMPWGIL-KAHREBTCSA-N. The full InChI is InChI=1S/C20H26.C8H10.2C7H10.2C2H6/c1-7-11-17-18(8-2)20(5,6)15(4)19(17)16-13-10-9-12-14(16)3;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;2*1-2/h7,9-13H,8H2,1-6H3;3-6H,1-2H3;2-5,7H,6H2,1H3;4-6H,1-2H2,3H3;2*1-2H3/b11-7-;;;7-6-;;.
What are the key properties of ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene?
ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene has a molecular weight of 621.05 g/mol, XLogP of 14.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-ethyl-2,3,3-trimethyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]-2-methylbenzene;5-methylcyclohexa-1,3-diene;(3Z)-3-methylhexa-1,3,5-triene;1,4-xylene is sourced from PubChem (CID 144960612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).