2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate

C30H56O5 — CID 155629715

IUPAC2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate
SMILESCCCCCCCCCCC(O)CC1CC(CCCCCCCCCC)OC(=O)C1CCOC=O
InChIInChI=1S/C30H56O5/c1-3-5-7-9-11-13-15-17-19-27(32)23-26-24-28(20-18-16-14-12-10-8-6-4-2)35-30(33)29(26)21-22-34-25-31/h25-29,32H,3-24H2,1-2H3
InChIKeyRDPRMVMCXDHZFP-UHFFFAOYSA-N
MW496.77 g/mol
LogP7.91
Rot. Bonds24

About 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate

2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate (PubChem CID 155629715) has the molecular formula C30H56O5 and a molecular weight of 496.77 g/mol. Its IUPAC name is 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate
PubChem CID155629715
Molecular FormulaC30H56O5
Molecular Weight496.77 g/mol
Exact Mass496.41
IUPAC Name2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate
SMILESCCCCCCCCCCC(O)CC1CC(CCCCCCCCCC)OC(=O)C1CCOC=O
InChIInChI=1S/C30H56O5/c1-3-5-7-9-11-13-15-17-19-27(32)23-26-24-28(20-18-16-14-12-10-8-6-4-2)35-30(33)29(26)21-22-34-25-31/h25-29,32H,3-24H2,1-2H3
InChIKeyRDPRMVMCXDHZFP-UHFFFAOYSA-N
XLogP7.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
11-hydroxyheptadecyl formate
CID 135177819
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide
CID 157364749
(5S)-5-[7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
CID 165367206
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(3R,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801684
(5R)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801683

Frequently Asked Questions

What is the IUPAC name of 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate?
The IUPAC name of 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate (CID 155629715) is 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate.
What is the SMILES notation for 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate?
The canonical SMILES for 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate is CCCCCCCCCCC(O)CC1CC(CCCCCCCCCC)OC(=O)C1CCOC=O.
What is the InChIKey of 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate?
The InChIKey is RDPRMVMCXDHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O5/c1-3-5-7-9-11-13-15-17-19-27(32)23-26-24-28(20-18-16-14-12-10-8-6-4-2)35-30(33)29(26)21-22-34-25-31/h25-29,32H,3-24H2,1-2H3.
What are the key properties of 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate?
2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate has a molecular weight of 496.77 g/mol, XLogP of 7.91, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate is sourced from PubChem (CID 155629715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).