[1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol

C20H31NO3 — CID 142141633

IUPAC[1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol
SMILESOCC(CCC1=CC=CCC1)NC1(C(O)O)CC1C1CC=CCC1
InChIInChI=1S/C20H31NO3/c22-14-17(12-11-15-7-3-1-4-8-15)21-20(19(23)24)13-18(20)16-9-5-2-6-10-16/h1-3,5,7,16-19,21-24H,4,6,8-14H2
InChIKeyKNCBTLQSNSGPKC-UHFFFAOYSA-N
MW333.47 g/mol
LogP2.42
Rot. Bonds8

About [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol

[1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol (PubChem CID 142141633) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol.

Molecular Properties

Compound Name[1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol
PubChem CID142141633
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol
SMILESOCC(CCC1=CC=CCC1)NC1(C(O)O)CC1C1CC=CCC1
InChIInChI=1S/C20H31NO3/c22-14-17(12-11-15-7-3-1-4-8-15)21-20(19(23)24)13-18(20)16-9-5-2-6-10-16/h1-3,5,7,16-19,21-24H,4,6,8-14H2
InChIKeyKNCBTLQSNSGPKC-UHFFFAOYSA-N
XLogP2.42
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol
CID 70235430
5-Cyclopropyl-2-[[2-[3-hydroxy-2-(2-propan-2-ylbut-3-enylamino)butyl]cyclohexylidene]methyl]pentane-1,1-diol
CID 91242739
2-[[(1S)-3-cyclohexa-1,5-dien-1-yl-1-[(2R)-2-hydroxycyclopropyl]propyl]amino]-3-methylpentane-1,1-diol
CID 142163734
(E,2R,3S)-4-cyclobutyl-3-methyl-2-(methylamino)-5-[(1R,2S)-2-methylcyclopropyl]pent-4-ene-1,1-diol
CID 163831395

Frequently Asked Questions

What is the IUPAC name of [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol?
The IUPAC name of [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol (CID 142141633) is [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol.
What is the SMILES notation for [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol?
The canonical SMILES for [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol is OCC(CCC1=CC=CCC1)NC1(C(O)O)CC1C1CC=CCC1.
What is the InChIKey of [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol?
The InChIKey is KNCBTLQSNSGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c22-14-17(12-11-15-7-3-1-4-8-15)21-20(19(23)24)13-18(20)16-9-5-2-6-10-16/h1-3,5,7,16-19,21-24H,4,6,8-14H2.
What are the key properties of [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol?
[1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol has a molecular weight of 333.47 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-cyclohexa-1,3-dien-1-yl-1-hydroxybutan-2-yl)amino]-2-cyclohex-3-en-1-ylcyclopropyl]methanediol is sourced from PubChem (CID 142141633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).