1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene

C28H44 — CID 145103960

IUPAC1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene
SMILESC=CC(C)CCC(C)C1=CC=C(C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC1
InChIInChI=1S/C28H44/c1-9-21(3)11-13-23(5)24(6)15-16-26(8)28-19-17-27(18-20-28)25(7)14-12-22(4)10-2/h10,15-17,19,21-23,25H,2,6,8-9,11-14,18,20H2,1,3-5,7H3/b16-15-
InChIKeyKUHDOLJOPLEVOZ-NXVVXOECSA-N
MW380.66 g/mol
LogP9.00
Rot. Bonds13

About 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene

1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene (PubChem CID 145103960) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene
PubChem CID145103960
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene
SMILESC=CC(C)CCC(C)C1=CC=C(C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC1
InChIInChI=1S/C28H44/c1-9-21(3)11-13-23(5)24(6)15-16-26(8)28-19-17-27(18-20-28)25(7)14-12-22(4)10-2/h10,15-17,19,21-23,25H,2,6,8-9,11-14,18,20H2,1,3-5,7H3/b16-15-
InChIKeyKUHDOLJOPLEVOZ-NXVVXOECSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 59.00
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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Related Compounds

3,6,7,10-tetramethyldodec-1-ene
CID 143243689
(Z)-7,10,11,14-tetramethyl-3,6-dimethylidenehexadec-4-ene
CID 144714644
(3Z,7Z)-2,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene
CID 145009658
(Z)-6,9-dimethyl-2,5-dimethylideneundec-3-enenitrile
CID 142297576
2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane
CID 142281650
ethane;3-methylheptane;(3Z)-2,6,9-trimethyl-5-methylideneundeca-1,3-diene
CID 143901355
1-(5-methylheptan-2-yl)cyclopenta-1,3-diene
CID 163645730
5-(4-ethylcyclohexa-1,3-dien-1-yl)hexan-2-ol
CID 142281390
(4Z,8Z,12Z)-8-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene
CID 145235202
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene;propane
CID 142281976
2,3,6,7,10-pentamethyldodec-1-ene;propane
CID 145235190
1-methyl-4-pentan-2-ylcyclohexa-1,3-diene
CID 144780795

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene (CID 145103960) is 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene is C=CC(C)CCC(C)C1=CC=C(C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC1.
What is the InChIKey of 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is KUHDOLJOPLEVOZ-NXVVXOECSA-N. The full InChI is InChI=1S/C28H44/c1-9-21(3)11-13-23(5)24(6)15-16-26(8)28-19-17-27(18-20-28)25(7)14-12-22(4)10-2/h10,15-17,19,21-23,25H,2,6,8-9,11-14,18,20H2,1,3-5,7H3/b16-15-.
What are the key properties of 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene?
1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 380.66 g/mol, XLogP of 9.00, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-6,9-dimethyl-5-methylideneundeca-1,3-dien-2-yl]-4-(5-methylhept-6-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 145103960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).