(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal

C13H22O — CID 131236652

IUPAC(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/C=O
InChIInChI=1S/C13H22O/c1-10(2)13-7-6-11(3)9-12(13)5-4-8-14/h4-5,8,10-13H,6-7,9H2,1-3H3/b5-4+/t11-,12-,13+/m1/s1
InChIKeyYIGFVSIAVBCPBN-MTTQNTSXSA-N
MW194.32 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal

(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal (PubChem CID 131236652) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal
PubChem CID131236652
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/C=O
InChIInChI=1S/C13H22O/c1-10(2)13-7-6-11(3)9-12(13)5-4-8-14/h4-5,8,10-13H,6-7,9H2,1-3H3/b5-4+/t11-,12-,13+/m1/s1
InChIKeyYIGFVSIAVBCPBN-MTTQNTSXSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
(2R)-1,4-dimethyl-2-propan-2-ylcyclohexane
CID 149206895
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 135756365
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
hexakis[(-)-menthyl]distannane
CID 86177037
[(3R)-3,4-dimethyl-1-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-1-en-3-yl]benzene
CID 177410240
(E)-3-(4-methylcyclohexyl)prop-2-enal
CID 79331612
N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]formamide
CID 59847881
cis-(1S,2R)-2-propan-2-ylcyclopropane-1-carbaldehyde
CID 124564061
dimethyl-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannane
CID 177420575
(1R,2R,4S)-2-fluoro-4-methyl-1-propan-2-ylcyclohexane
CID 135011931
(4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 162070754

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal?
The IUPAC name of (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal (CID 131236652) is (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal.
What is the SMILES notation for (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal?
The canonical SMILES for (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/C=O.
What is the InChIKey of (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal?
The InChIKey is YIGFVSIAVBCPBN-MTTQNTSXSA-N. The full InChI is InChI=1S/C13H22O/c1-10(2)13-7-6-11(3)9-12(13)5-4-8-14/h4-5,8,10-13H,6-7,9H2,1-3H3/b5-4+/t11-,12-,13+/m1/s1.
What are the key properties of (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal?
(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal has a molecular weight of 194.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal is sourced from PubChem (CID 131236652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).