cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol

C30H59NO — CID 24936440

IUPACcis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol
SMILESCCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCCCCCC
InChIInChI=1S/C30H59NO/c1-3-5-7-9-11-13-14-15-16-17-19-21-24-28-25-23-26-29(32)30(28)31-27-22-20-18-12-10-8-6-4-2/h24,29-32H,3-23,25-27H2,1-2H3/b28-24-/t29-,30-/m0/s1
InChIKeyKZGMNFTWTCXPPI-CZCCPTOHSA-N
MW449.81 g/mol
LogP9.26
Rot. Bonds22

About cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol

cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol (PubChem CID 24936440) has the molecular formula C30H59NO and a molecular weight of 449.81 g/mol. Its IUPAC name is cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol
PubChem CID24936440
Molecular FormulaC30H59NO
Molecular Weight449.81 g/mol
Exact Mass449.46
IUPAC Namecis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol
SMILESCCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCCCCCC
InChIInChI=1S/C30H59NO/c1-3-5-7-9-11-13-14-15-16-17-19-21-24-28-25-23-26-29(32)30(28)31-27-22-20-18-12-10-8-6-4-2/h24,29-32H,3-23,25-27H2,1-2H3/b28-24-/t29-,30-/m0/s1
InChIKeyKZGMNFTWTCXPPI-CZCCPTOHSA-N
XLogP9.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.81
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol
CID 24798788
cis-(1R,2R,6Z)-2-(butylamino)-6-tetradecylidenecyclohexan-1-ol
CID 24936063
cis-(1S,2S,3Z)-3-decylidene-2-(hexylamino)cyclohexan-1-ol
CID 24936307
cis-(1S,2S,3Z)-2-(2-aminoethylamino)-3-tetradecylidenecyclohexan-1-ol
CID 44446331
cis-(1S,2S,3Z)-2-(diethylamino)-3-tetradecylidenecyclohexan-1-ol
CID 44446335
(2S,6R)-4-ethyl-6-(tetradecylamino)cyclohex-4-ene-1,2,3-triol
CID 60041131
(2S,6R)-6-(decylamino)-4-ethylcyclohex-4-ene-1,2,3-triol
CID 60041181
(2S,6R)-4-ethyl-6-(octadecylamino)cyclohex-4-ene-1,2,3-triol
CID 60041218
(1R)-1-[(1R)-cyclohex-2-en-1-yl]-2-(4-methylpentylamino)propan-1-ol
CID 70227186
cis-(1S,2S,3Z)-2-(2-aminoethylamino)-3-[(Z)-2-methylpent-2-enylidene]cyclohexan-1-ol
CID 89271919
1-(Cyclohexen-1-yl)-1-(methylamino)propan-2-ol
CID 123328567
1-(ethylamino)-2,3,4,5-tetrahydro-1H-inden-2-ol
CID 123990062

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol?
The IUPAC name of cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol (CID 24936440) is cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol is CCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCCCCCC.
What is the InChIKey of cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol?
The InChIKey is KZGMNFTWTCXPPI-CZCCPTOHSA-N. The full InChI is InChI=1S/C30H59NO/c1-3-5-7-9-11-13-14-15-16-17-19-21-24-28-25-23-26-29(32)30(28)31-27-22-20-18-12-10-8-6-4-2/h24,29-32H,3-23,25-27H2,1-2H3/b28-24-/t29-,30-/m0/s1.
What are the key properties of cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol?
cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol has a molecular weight of 449.81 g/mol, XLogP of 9.26, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S,3Z)-2-(decylamino)-3-tetradecylidenecyclohexan-1-ol is sourced from PubChem (CID 24936440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).