1-butylcyclohepta-1,3-diene

C11H18 — CID 14789694

IUPAC1-butylcyclohepta-1,3-diene
SMILESCCCCC1=CC=CCCC1
InChIInChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6,9H,2-3,5,7-8,10H2,1H3
InChIKeyCMWFUGDVMSULJN-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.84
Rot. Bonds3

About 1-butylcyclohepta-1,3-diene

1-butylcyclohepta-1,3-diene (PubChem CID 14789694) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 1-butylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1-butylcyclohepta-1,3-diene
PubChem CID14789694
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name1-butylcyclohepta-1,3-diene
SMILESCCCCC1=CC=CCCC1
InChIInChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6,9H,2-3,5,7-8,10H2,1H3
InChIKeyCMWFUGDVMSULJN-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Farnesene
CID 5281516
(Z,E)-alpha-Farnesene
CID 5362889
(3E)-4,8-dimethyl-1,3,7-nonatriene
CID 6427110
alpha-Ocimene
CID 5320249
(2Z)-3-Methyl-4-methylideneoct-2-ene
CID 121232770
Sylveterpinolene
CID 524200
3,7,11-Trimethyl-1,3,6,10-dodecatetraene
CID 442368
2-Methyl-2-undecene
CID 549973
alpha-Farnesene, (3Z,6Z)-
CID 5317320
4,8-Dimethyl-1,3,7-nonatriene
CID 103555
(2Z,4E,6E)-2,4,6,10-Farnesatetraene
CID 13717595
(Z)2,(E)4,(E)6-Allofarnesene
CID 6429217

Frequently Asked Questions

What is the IUPAC name of 1-butylcyclohepta-1,3-diene?
The IUPAC name of 1-butylcyclohepta-1,3-diene (CID 14789694) is 1-butylcyclohepta-1,3-diene.
What is the SMILES notation for 1-butylcyclohepta-1,3-diene?
The canonical SMILES for 1-butylcyclohepta-1,3-diene is CCCCC1=CC=CCCC1.
What is the InChIKey of 1-butylcyclohepta-1,3-diene?
The InChIKey is CMWFUGDVMSULJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6,9H,2-3,5,7-8,10H2,1H3.
What are the key properties of 1-butylcyclohepta-1,3-diene?
1-butylcyclohepta-1,3-diene has a molecular weight of 150.26 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylcyclohepta-1,3-diene is sourced from PubChem (CID 14789694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).