1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene

C14H22 — CID 90474811

IUPAC1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene
SMILESC=CCCC[C@@H](C)C1=CC=C(C)CC1
InChIInChI=1S/C14H22/c1-4-5-6-7-13(3)14-10-8-12(2)9-11-14/h4,8,10,13H,1,5-7,9,11H2,2-3H3/t13-/m1/s1
InChIKeyNIOHMVMTJUYICJ-CYBMUJFWSA-N
MW190.33 g/mol
LogP4.65
Rot. Bonds5

About 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene

1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene (PubChem CID 90474811) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene
PubChem CID90474811
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene
SMILESC=CCCC[C@@H](C)C1=CC=C(C)CC1
InChIInChI=1S/C14H22/c1-4-5-6-7-13(3)14-10-8-12(2)9-11-14/h4,8,10,13H,1,5-7,9,11H2,2-3H3/t13-/m1/s1
InChIKeyNIOHMVMTJUYICJ-CYBMUJFWSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene (CID 90474811) is 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene is C=CCCC[C@@H](C)C1=CC=C(C)CC1.
What is the InChIKey of 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene?
The InChIKey is NIOHMVMTJUYICJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22/c1-4-5-6-7-13(3)14-10-8-12(2)9-11-14/h4,8,10,13H,1,5-7,9,11H2,2-3H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene?
1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene has a molecular weight of 190.33 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-hept-6-en-2-yl]-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 90474811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).