(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal

C10H14O — CID 144910636

IUPAC(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
SMILESC[C@H](C=O)CC1=CCCC=C1
InChIInChI=1S/C10H14O/c1-9(8-11)7-10-5-3-2-4-6-10/h3,5-6,8-9H,2,4,7H2,1H3/t9-/m0/s1
InChIKeyNDRZVNOMXHRRBJ-VIFPVBQESA-N
MW150.22 g/mol
LogP2.49
Rot. Bonds3

About (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal

(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal (PubChem CID 144910636) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal.

Molecular Properties

Compound Name(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
PubChem CID144910636
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
SMILESC[C@H](C=O)CC1=CCCC=C1
InChIInChI=1S/C10H14O/c1-9(8-11)7-10-5-3-2-4-6-10/h3,5-6,8-9H,2,4,7H2,1H3/t9-/m0/s1
InChIKeyNDRZVNOMXHRRBJ-VIFPVBQESA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
CID 144958842
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
CID 178167995
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
CID 155283352
N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane
CID 144703762
3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
CID 143394199
4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
CID 143109891
(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
CID 55252563
(5-cyclohexa-1,5-dien-1-ylpentan-2-ylamino)methanone;fermium;formic acid
CID 168915524
N-(1-cyclohexa-1,5-dien-1-yl-4-methyl-3-oxopentan-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 178167981
cyclohexa-1,5-dien-1-ylmethyl methanesulfonate
CID 163680872

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal?
The IUPAC name of (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal (CID 144910636) is (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal.
What is the SMILES notation for (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal?
The canonical SMILES for (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal is C[C@H](C=O)CC1=CCCC=C1.
What is the InChIKey of (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal?
The InChIKey is NDRZVNOMXHRRBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O/c1-9(8-11)7-10-5-3-2-4-6-10/h3,5-6,8-9H,2,4,7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal?
(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal has a molecular weight of 150.22 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal is sourced from PubChem (CID 144910636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).