(4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde

C14H18O — CID 162920485

IUPAC(4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
SMILESC=C[C@@H]1CCC(=C)[C@H]2CCC(C=O)=C[C@@H]12
InChIInChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2/t12-,13-,14+/m1/s1
InChIKeyCYPSKZONDWFFBC-MCIONIFRSA-N
MW202.30 g/mol
LogP3.29
Rot. Bonds2

About (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde

(4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde (PubChem CID 162920485) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
PubChem CID162920485
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
SMILESC=C[C@@H]1CCC(=C)[C@H]2CCC(C=O)=C[C@@H]12
InChIInChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2/t12-,13-,14+/m1/s1
InChIKeyCYPSKZONDWFFBC-MCIONIFRSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 14485903
(4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
CID 14606293
8-ethenyl-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-2-carboxylic acid
CID 71435171
5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 73198139
(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 101381938
(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 637423
(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propan-1-ol
CID 162909825
(3aS,6aR,9aR,9bS)-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 15765000
3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 162897952
2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde
CID 169004796
6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
CID 5247811
2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 154790564

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The IUPAC name of (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde (CID 162920485) is (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde.
What is the SMILES notation for (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The canonical SMILES for (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde is C=C[C@@H]1CCC(=C)[C@H]2CCC(C=O)=C[C@@H]12.
What is the InChIKey of (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The InChIKey is CYPSKZONDWFFBC-MCIONIFRSA-N. The full InChI is InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2/t12-,13-,14+/m1/s1.
What are the key properties of (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
(4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde has a molecular weight of 202.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 162920485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).