5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene

C12H18 — CID 143361604

IUPAC5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
SMILESC=C(C)[C@@H](CC)C1C=CC=CC1
InChIInChI=1S/C12H18/c1-4-12(10(2)3)11-8-6-5-7-9-11/h5-8,11-12H,2,4,9H2,1,3H3/t11?,12-/m1/s1
InChIKeyPIOWBNAJCJXNRL-PIJUOVFKSA-N
MW162.28 g/mol
LogP3.72
Rot. Bonds3

About 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene

5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene (PubChem CID 143361604) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
PubChem CID143361604
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
SMILESC=C(C)[C@@H](CC)C1C=CC=CC1
InChIInChI=1S/C12H18/c1-4-12(10(2)3)11-8-6-5-7-9-11/h5-8,11-12H,2,4,9H2,1,3H3/t11?,12-/m1/s1
InChIKeyPIOWBNAJCJXNRL-PIJUOVFKSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol
CID 11446645
(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
CID 143361819
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
5-(3-methylhexan-2-yl)cyclohexa-1,3-diene
CID 91301373
5-(2-methylprop-2-enyl)cyclohexa-1,3-diene
CID 12596386
methane;5-pent-3-en-2-ylcyclohexa-1,3-diene;propane
CID 144517685
2-(1-cyclohexa-2,4-dien-1-ylpropyl)cyclohexa-1,3-diene
CID 143260286
4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol
CID 89168287
hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene
CID 142978551
5-(1-ethenoxypropan-2-yl)cyclohexa-1,3-diene
CID 163916851
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
CID 145086383

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene?
The IUPAC name of 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene (CID 143361604) is 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene?
The canonical SMILES for 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene is C=C(C)[C@@H](CC)C1C=CC=CC1.
What is the InChIKey of 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene?
The InChIKey is PIOWBNAJCJXNRL-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H18/c1-4-12(10(2)3)11-8-6-5-7-9-11/h5-8,11-12H,2,4,9H2,1,3H3/t11?,12-/m1/s1.
What are the key properties of 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene?
5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene has a molecular weight of 162.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 143361604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).