4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen

C16H31N — CID 177223252

IUPAC4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen
SMILESC=CCCC(C)CC.CC1(C)C=CC(N)=CC1.[H][H]
InChIInChI=1S/C8H13N.C8H16.H2/c1-8(2)5-3-7(9)4-6-8;1-4-6-7-8(3)5-2;/h3-5H,6,9H2,1-2H3;4,8H,1,5-7H2,2-3H3;1H
InChIKeyKLPPCBCVLXWBBU-UHFFFAOYSA-N
MW237.43 g/mol
LogP5.06
Rot. Bonds4

About 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen

4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen (PubChem CID 177223252) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen.

Molecular Properties

Compound Name4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen
PubChem CID177223252
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen
SMILESC=CCCC(C)CC.CC1(C)C=CC(N)=CC1.[H][H]
InChIInChI=1S/C8H13N.C8H16.H2/c1-8(2)5-3-7(9)4-6-8;1-4-6-7-8(3)5-2;/h3-5H,6,9H2,1-2H3;4,8H,1,5-7H2,2-3H3;1H
InChIKeyKLPPCBCVLXWBBU-UHFFFAOYSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen?
The IUPAC name of 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen (CID 177223252) is 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen.
What is the SMILES notation for 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen?
The canonical SMILES for 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen is C=CCCC(C)CC.CC1(C)C=CC(N)=CC1.[H][H].
What is the InChIKey of 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen?
The InChIKey is KLPPCBCVLXWBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C8H16.H2/c1-8(2)5-3-7(9)4-6-8;1-4-6-7-8(3)5-2;/h3-5H,6,9H2,1-2H3;4,8H,1,5-7H2,2-3H3;1H.
What are the key properties of 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen?
4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen has a molecular weight of 237.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylcyclohexa-1,5-dien-1-amine;5-methylhept-1-ene;molecular hydrogen is sourced from PubChem (CID 177223252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).