2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde

C16H26O4 — CID 88717565

IUPAC2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde
SMILESCCCCCOCC(O)C#C[C@@H]1CC[C@@H](O)[C@H]1CC=O
InChIInChI=1S/C16H26O4/c1-2-3-4-11-20-12-14(18)7-5-13-6-8-16(19)15(13)9-10-17/h10,13-16,18-19H,2-4,6,8-9,11-12H2,1H3/t13-,14?,15+,16-/m1/s1
InChIKeyVYHCMIZDAGRKHQ-HEWHGDCOSA-N
MW282.38 g/mol
LogP1.53
Rot. Bonds8

About 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde

2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde (PubChem CID 88717565) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde
PubChem CID88717565
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde
SMILESCCCCCOCC(O)C#C[C@@H]1CC[C@@H](O)[C@H]1CC=O
InChIInChI=1S/C16H26O4/c1-2-3-4-11-20-12-14(18)7-5-13-6-8-16(19)15(13)9-10-17/h10,13-16,18-19H,2-4,6,8-9,11-12H2,1H3/t13-,14?,15+,16-/m1/s1
InChIKeyVYHCMIZDAGRKHQ-HEWHGDCOSA-N
XLogP1.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde
CID 88658175
2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495394
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
CID 22822598
1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
CID 101028718
(3S)-4-hexoxy-3-methylbutanal
CID 59869392
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
3-heptoxypropanal
CID 59708059
1-amino-3-heptoxypropan-2-ol
CID 43128013
1-pentoxypropan-2-yl formate
CID 54282831
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-tetradecoxyhexanal
CID 139685407
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde (CID 88717565) is 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde is CCCCCOCC(O)C#C[C@@H]1CC[C@@H](O)[C@H]1CC=O.
What is the InChIKey of 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde?
The InChIKey is VYHCMIZDAGRKHQ-HEWHGDCOSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-11-20-12-14(18)7-5-13-6-8-16(19)15(13)9-10-17/h10,13-16,18-19H,2-4,6,8-9,11-12H2,1H3/t13-,14?,15+,16-/m1/s1.
What are the key properties of 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde?
2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde has a molecular weight of 282.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R)-2-hydroxy-5-(3-hydroxy-4-pentoxybut-1-ynyl)cyclopentyl]acetaldehyde is sourced from PubChem (CID 88717565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).