trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol

C19H34O3 — CID 135018986

IUPACtrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol
SMILESCCCCCC#C[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC
InChIInChI=1S/C19H34O3/c1-4-5-6-7-10-15-19(20)16-11-13-17(19)12-8-9-14-18(21-2)22-3/h17-18,20H,4-9,11-14,16H2,1-3H3/t17-,19+/m0/s1
InChIKeyNYDJCJKSHXHXNC-PKOBYXMFSA-N
MW310.48 g/mol
LogP4.28
Rot. Bonds10

About trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol

trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol (PubChem CID 135018986) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol
PubChem CID135018986
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nametrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol
SMILESCCCCCC#C[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC
InChIInChI=1S/C19H34O3/c1-4-5-6-7-10-15-19(20)16-11-13-17(19)12-8-9-14-18(21-2)22-3/h17-18,20H,4-9,11-14,16H2,1-3H3/t17-,19+/m0/s1
InChIKeyNYDJCJKSHXHXNC-PKOBYXMFSA-N
XLogP4.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol (CID 135018986) is trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol is CCCCCC#C[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC.
What is the InChIKey of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol?
The InChIKey is NYDJCJKSHXHXNC-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-5-6-7-10-15-19(20)16-11-13-17(19)12-8-9-14-18(21-2)22-3/h17-18,20H,4-9,11-14,16H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol?
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol has a molecular weight of 310.48 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol is sourced from PubChem (CID 135018986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).