1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene

C20H30 — CID 71295763

IUPAC1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESCCC(C)/C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h8-14,16H,7,15H2,1-6H3/b10-8+,14-13+,17-11+
InChIKeyNMVPADJKZZANMX-UVMKWBHBSA-N
MW270.46 g/mol
LogP6.39
Rot. Bonds5

About 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene

1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene (PubChem CID 71295763) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
PubChem CID71295763
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
SMILESCCC(C)/C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h8-14,16H,7,15H2,1-6H3/b10-8+,14-13+,17-11+
InChIKeyNMVPADJKZZANMX-UVMKWBHBSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 56.39
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

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 6436043
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
CID 5280867
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal
CID 102131023
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate
CID 20839569
2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene
CID 170459249
2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene
CID 163057366
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
CID 528763
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 11180552
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
CID 57326421
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126
acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
CID 134521574

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene (CID 71295763) is 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene is CCC(C)/C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C.
What is the InChIKey of 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
The InChIKey is NMVPADJKZZANMX-UVMKWBHBSA-N. The full InChI is InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h8-14,16H,7,15H2,1-6H3/b10-8+,14-13+,17-11+.
What are the key properties of 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene?
1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene has a molecular weight of 270.46 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 71295763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).