3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol

C18H30O5 — CID 22161299

IUPAC3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol
SMILESC=CCC(CC=C)(OC(CC=C)(CC=C)C(O)CO)C(O)CO
InChIInChI=1S/C18H30O5/c1-5-9-17(10-6-2,15(21)13-19)23-18(11-7-3,12-8-4)16(22)14-20/h5-8,15-16,19-22H,1-4,9-14H2
InChIKeyOXBNFRVQOQVXIN-UHFFFAOYSA-N
MW326.43 g/mol
LogP1.49
Rot. Bonds14

About 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol

3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol (PubChem CID 22161299) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol.

Molecular Properties

Compound Name3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol
PubChem CID22161299
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol
SMILESC=CCC(CC=C)(OC(CC=C)(CC=C)C(O)CO)C(O)CO
InChIInChI=1S/C18H30O5/c1-5-9-17(10-6-2,15(21)13-19)23-18(11-7-3,12-8-4)16(22)14-20/h5-8,15-16,19-22H,1-4,9-14H2
InChIKeyOXBNFRVQOQVXIN-UHFFFAOYSA-N
XLogP1.49
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol?
The IUPAC name of 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol (CID 22161299) is 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol.
What is the SMILES notation for 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol?
The canonical SMILES for 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol is C=CCC(CC=C)(OC(CC=C)(CC=C)C(O)CO)C(O)CO.
What is the InChIKey of 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol?
The InChIKey is OXBNFRVQOQVXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-9-17(10-6-2,15(21)13-19)23-18(11-7-3,12-8-4)16(22)14-20/h5-8,15-16,19-22H,1-4,9-14H2.
What are the key properties of 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol?
3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol has a molecular weight of 326.43 g/mol, XLogP of 1.49, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol is sourced from PubChem (CID 22161299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).