(8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde

C15H20O — CID 162957848

IUPAC(8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
SMILESC=C(C)C1=C2CCC(C=O)=CC[C@]2(C)CC1
InChIInChI=1S/C15H20O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10H,1,4-5,7-9H2,2-3H3/t15-/m1/s1
InChIKeyGISLTXAYUBNOMV-OAHLLOKOSA-N
MW216.32 g/mol
LogP3.97
Rot. Bonds2

About (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde

(8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde (PubChem CID 162957848) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde.

Molecular Properties

Compound Name(8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
PubChem CID162957848
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
SMILESC=C(C)C1=C2CCC(C=O)=CC[C@]2(C)CC1
InChIInChI=1S/C15H20O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10H,1,4-5,7-9H2,2-3H3/t15-/m1/s1
InChIKeyGISLTXAYUBNOMV-OAHLLOKOSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.97
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

(8aR)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
CID 15109133
(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde
CID 163073067
1,4-dioxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 14753677
(6R)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carbaldehyde
CID 86287600
(1R,3Z,7E,11R,12R,15S,16R)-1,8,12-trimethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene-4-carbaldehyde
CID 102515251
(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde
CID 162989011
acetic acid;cyclohexene-1-carbaldehyde
CID 175385909
(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde
CID 155934100
10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 75033991
4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde
CID 129250076
2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde
CID 88813544
4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carbaldehyde
CID 90657647

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde?
The IUPAC name of (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde (CID 162957848) is (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde.
What is the SMILES notation for (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde?
The canonical SMILES for (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde is C=C(C)C1=C2CCC(C=O)=CC[C@]2(C)CC1.
What is the InChIKey of (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde?
The InChIKey is GISLTXAYUBNOMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10H,1,4-5,7-9H2,2-3H3/t15-/m1/s1.
What are the key properties of (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde?
(8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde has a molecular weight of 216.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-methyl-3-prop-1-en-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde is sourced from PubChem (CID 162957848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).